#------------------------------------------------------------------------------ #$Date: 2019-11-10 07:50:18 +0200 (Sun, 10 Nov 2019) $ #$Revision: 225912 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/57/4515796.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4515796 loop_ _publ_author_name 'Ghorai, Debasish' 'Finger, Lars H.' 'Zanoni, Giuseppe' 'Ackermann, Lutz' _publ_section_title ; Bimetallic Nickel Complexes for Aniline C--H Alkylations ; _journal_issue 12 _journal_name_full 'ACS Catalysis' _journal_page_first 11657 _journal_paper_doi 10.1021/acscatal.8b03770 _journal_volume 8 _journal_year 2018 _chemical_formula_moiety 'C14 H14 F N3' _chemical_formula_sum 'C14 H14 F N3' _chemical_formula_weight 243.28 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2017-09-14 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _cell_angle_alpha 90 _cell_angle_beta 95.656(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 13.3888(13) _cell_length_b 8.0065(8) _cell_length_c 22.9811(17) _cell_measurement_reflns_used 1275 _cell_measurement_temperature 103 _cell_measurement_theta_max 24.23 _cell_measurement_theta_min 2.70 _cell_volume 2451.5(4) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 103 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0329 _diffrn_reflns_av_unetI/netI 0.0249 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 46626 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.529 _diffrn_reflns_theta_min 2.230 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.091 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.9466 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1307 before and 0.0554 after correction. The Ratio of minimum to maximum transmission is 0.9466. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.318 _exptl_crystal_description plate _exptl_crystal_F_000 1024 _exptl_crystal_size_max 0.347 _exptl_crystal_size_mid 0.129 _exptl_crystal_size_min 0.045 _refine_diff_density_max 0.447 _refine_diff_density_min -0.423 _refine_diff_density_rms 0.063 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 333 _refine_ls_number_reflns 7491 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.040 _refine_ls_R_factor_all 0.0549 _refine_ls_R_factor_gt 0.0464 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+1.1760P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1263 _refine_ls_wR_factor_ref 0.1331 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6360 _reflns_number_total 7491 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cs8b03770_si_004.cif _cod_data_source_block mo_0132_cg_0m _cod_database_code 4515796 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.996 _shelx_estimated_absorpt_t_min 0.969 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Ternary CH refined with riding coordinates: C11(H11), C25(H25) 2.b Secondary CH2 refined with riding coordinates: C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C26(H26A,H26B), C27(H27A, H27B), C28(H28A,H28B) 2.c Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23) ; _shelx_res_file ; TITL mo_0132_cg_0m_a.res in P2(1)/c mo_0132_cg_0m.res created by SHELXL-2016/6 at 09:11:32 on 14-Sep-2017 REM Old TITL mo_0132_cg_0m_a.res in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.184, Rweak 0.010, Alpha 0.023, Orientation as input REM Formula found by SHELXT: C28 F2 N6 CELL 0.71073 13.3888 8.0065 22.9811 90 95.656 90 ZERR 8 0.0013 0.0008 0.0017 0 0.003 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H F N UNIT 112 112 8 24 L.S. 4 PLAN 10 SIZE 0.045 0.129 0.347 TEMP -170.15 HTAB N1 N5 HTAB N4 N2 list 4 fmap 2 acta OMIT 0 6 3 OMIT -6 0 12 OMIT 3 0 0 REM REM REM WGHT 0.068400 1.176000 FVAR 0.53870 F1 3 0.498385 0.391380 0.761589 11.00000 0.02005 0.04319 = 0.02478 0.00576 0.00493 0.00536 N1 4 0.322431 0.530558 0.722387 11.00000 0.02219 0.01484 = 0.01256 -0.00068 0.00450 0.00350 H1 2 0.354780 0.494138 0.694814 11.00000 0.02506 N2 4 0.301921 0.764055 0.664968 11.00000 0.02037 0.01460 = 0.01529 -0.00062 -0.00003 0.00288 N3 4 0.285403 0.780324 0.767884 11.00000 0.01778 0.01774 = 0.01678 -0.00539 0.00163 -0.00035 C1 1 0.302304 0.697609 0.719074 11.00000 0.01354 0.01453 = 0.01463 -0.00222 0.00052 0.00036 C2 1 0.287734 0.928829 0.661040 11.00000 0.02599 0.01632 = 0.02135 0.00109 -0.00090 0.00319 AFIX 43 H2 2 0.288881 0.980867 0.623961 11.00000 -1.20000 AFIX 0 C3 1 0.271433 1.026929 0.708723 11.00000 0.02879 0.01453 = 0.02818 -0.00396 -0.00032 0.00394 AFIX 43 H3 2 0.261862 1.144238 0.705394 11.00000 -1.20000 AFIX 0 C4 1 0.269850 0.944494 0.761592 11.00000 0.02156 0.01884 = 0.02333 -0.00837 0.00110 0.00110 AFIX 43 H4 2 0.257080 1.007754 0.795039 11.00000 -1.20000 AFIX 0 C5 1 0.330121 0.438477 0.775279 11.00000 0.02146 0.01388 = 0.01262 -0.00117 0.00172 0.00111 C6 1 0.421295 0.363666 0.793934 11.00000 0.01955 0.02086 = 0.01587 -0.00014 0.00179 0.00048 C7 1 0.436368 0.263994 0.842984 11.00000 0.02373 0.02247 = 0.01808 0.00213 -0.00175 0.00326 AFIX 43 H7 2 0.499696 0.213629 0.853898 11.00000 -1.20000 AFIX 0 C8 1 0.356019 0.239671 0.875875 11.00000 0.03046 0.01849 = 0.01445 0.00109 0.00100 -0.00027 AFIX 43 H8 2 0.364101 0.173588 0.910351 11.00000 -1.20000 AFIX 0 C9 1 0.263646 0.312356 0.858194 11.00000 0.02647 0.01697 = 0.01532 -0.00147 0.00510 -0.00108 AFIX 43 H9 2 0.209345 0.295084 0.881182 11.00000 -1.20000 AFIX 0 C10 1 0.248125 0.410022 0.807680 11.00000 0.02229 0.01492 = 0.01505 -0.00264 0.00344 0.00086 C11 1 0.145568 0.480810 0.788984 11.00000 0.02021 0.02122 = 0.02153 -0.00248 0.00494 0.00020 AFIX 13 H11 2 0.145904 0.602886 0.798200 11.00000 -1.20000 AFIX 0 C12 1 0.051451 0.400432 0.811545 11.00000 0.02351 0.03412 = 0.02577 -0.00351 0.00735 -0.00395 AFIX 23 H12A 2 0.058682 0.279615 0.820115 11.00000 -1.20000 H12B 2 0.026046 0.461060 0.844622 11.00000 -1.20000 AFIX 0 C13 1 -0.006416 0.439448 0.751588 11.00000 0.02076 0.03230 = 0.03265 -0.00272 0.00106 -0.00068 AFIX 23 H13A 2 -0.048663 0.345996 0.735168 11.00000 -1.20000 H13B 2 -0.045076 0.544965 0.750779 11.00000 -1.20000 AFIX 0 C14 1 0.095153 0.454643 0.725648 11.00000 0.02244 0.03477 = 0.02303 0.00017 0.00188 0.00352 AFIX 23 H14A 2 0.099959 0.552655 0.699808 11.00000 -1.20000 H14B 2 0.116402 0.351217 0.706727 11.00000 -1.20000 AFIX 0 F2 3 0.313356 0.865780 0.516598 11.00000 0.03116 0.01682 = 0.03031 -0.00001 0.00594 -0.00314 N4 4 0.312258 0.552629 0.562058 11.00000 0.01971 0.01468 = 0.01327 -0.00237 -0.00022 0.00374 H4A 2 0.307999 0.618159 0.593345 11.00000 0.03047 N5 4 0.423437 0.397523 0.622202 11.00000 0.01970 0.01837 = 0.01439 -0.00204 -0.00081 0.00379 N6 4 0.405271 0.350634 0.518531 11.00000 0.01986 0.02028 = 0.01588 -0.00322 0.00174 0.00394 C15 1 0.382577 0.428994 0.567044 11.00000 0.01511 0.01436 = 0.01508 -0.00119 0.00065 0.00002 C16 1 0.494708 0.280392 0.627702 11.00000 0.02185 0.02283 = 0.01825 -0.00096 -0.00203 0.00572 AFIX 43 H16 2 0.526669 0.256839 0.665567 11.00000 -1.20000 AFIX 0 C17 1 0.524010 0.191680 0.580415 11.00000 0.02334 0.02421 = 0.02332 -0.00254 0.00076 0.00973 AFIX 43 H17 2 0.574442 0.107933 0.584940 11.00000 -1.20000 AFIX 0 C18 1 0.475610 0.232110 0.526299 11.00000 0.02360 0.02386 = 0.02059 -0.00537 0.00254 0.00705 AFIX 43 H18 2 0.493226 0.172719 0.493011 11.00000 -1.20000 AFIX 0 C19 1 0.251644 0.589915 0.509930 11.00000 0.01799 0.01608 = 0.01286 0.00072 0.00307 0.00343 C20 1 0.253089 0.750859 0.487199 11.00000 0.02438 0.01671 = 0.01968 0.00150 0.00563 0.00120 C21 1 0.197133 0.798949 0.436281 11.00000 0.03576 0.02394 = 0.02229 0.00920 0.00626 0.00813 AFIX 43 H21 2 0.200987 0.909588 0.421735 11.00000 -1.20000 AFIX 0 C22 1 0.135153 0.681087 0.406993 11.00000 0.03465 0.03299 = 0.01608 0.00513 -0.00083 0.01162 AFIX 43 H22 2 0.097097 0.709801 0.371311 11.00000 -1.20000 AFIX 0 C23 1 0.128574 0.521447 0.429646 11.00000 0.02470 0.02781 = 0.01608 -0.00265 -0.00211 0.00624 AFIX 43 H23 2 0.084442 0.442798 0.409694 11.00000 -1.20000 AFIX 0 C24 1 0.185522 0.473733 0.481241 11.00000 0.01786 0.01890 = 0.01427 -0.00188 0.00157 0.00318 C25 1 0.174510 0.301352 0.505363 11.00000 0.01816 0.01710 = 0.02001 -0.00237 0.00040 -0.00005 AFIX 13 H25 2 0.231340 0.230192 0.494724 11.00000 -1.20000 AFIX 0 C26 1 0.160810 0.275983 0.571105 11.00000 0.02979 0.02027 = 0.02223 0.00315 0.00306 -0.00318 AFIX 23 H26A 2 0.223055 0.243434 0.595292 11.00000 -1.20000 H26B 2 0.126980 0.370216 0.588994 11.00000 -1.20000 AFIX 0 C27 1 0.090679 0.128086 0.552775 11.00000 0.02607 0.02272 = 0.04003 0.00195 0.00728 -0.00422 AFIX 23 H27A 2 0.124871 0.018326 0.553998 11.00000 -1.20000 H27B 2 0.029250 0.124021 0.573443 11.00000 -1.20000 AFIX 0 C28 1 0.074546 0.205560 0.491194 11.00000 0.02142 0.02748 = 0.03263 -0.00546 -0.00013 -0.00511 AFIX 23 H28A 2 0.014801 0.278673 0.485092 11.00000 -1.20000 H28B 2 0.075922 0.123453 0.459073 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_0132_cg_0m_a.res in P2(1)/c REM R1 = 0.0464 for 6360 Fo > 4sig(Fo) and 0.0549 for all 7491 data REM 333 parameters refined using 0 restraints END WGHT 0.0684 1.1760 REM Highest difference peak 0.447, deepest hole -0.423, 1-sigma level 0.063 Q1 1 0.2524 0.6719 0.4989 11.00000 0.05 0.45 Q2 1 0.3744 0.3952 0.7828 11.00000 0.05 0.42 Q3 1 0.1838 0.7250 0.4162 11.00000 0.05 0.41 Q4 1 0.3075 0.2634 0.8627 11.00000 0.05 0.40 Q5 1 0.5108 0.2422 0.6023 11.00000 0.05 0.39 Q6 1 0.2845 0.9767 0.6874 11.00000 0.05 0.38 Q7 1 0.3120 0.6118 0.7220 11.00000 0.05 0.38 Q8 1 0.2951 0.7372 0.6906 11.00000 0.05 0.38 Q9 1 0.1787 0.3880 0.4932 11.00000 0.05 0.37 Q10 1 0.2857 0.7423 0.7432 11.00000 0.05 0.36 ; _shelx_res_checksum 68196 _shelx_hkl_file ; 2 0 0 5058.14 139.720 1 -2 0 0 5024.19 139.462 1 -3 0 0 184.167 5.05454 2 3 0 0 188.103 5.00176 2 3 0 0 196.317 4.75709 4 -3 0 0 200.990 4.69259 4 -4 0 0 1357.57 30.1605 2 4 0 0 1349.55 29.6716 4 -4 0 0 1353.21 29.5393 4 4 0 0 1344.65 29.9928 2 5 0 0 7715.44 235.453 1 -5 0 0 6893.76 255.768 1 -6 0 0 144.479 4.03635 4 -6 0 0 141.135 4.87870 2 6 0 0 140.707 4.64434 2 6 0 0 139.072 4.26669 4 -7 0 0 1075.12 25.3360 2 7 0 0 1069.50 24.8741 2 7 0 0 1064.52 24.4033 4 -8 0 0 34.6318 2.71520 2 8 0 0 32.1962 2.39333 2 8 0 0 34.6559 2.19666 4 -9 0 0 661.347 17.5321 2 9 0 0 688.964 16.4844 4 9 0 0 658.479 16.9171 2 10 0 0 470.737 12.5760 4 -10 0 0 475.261 13.8761 2 10 0 0 488.957 13.1823 2 11 0 0 117.752 4.83259 4 -11 0 0 106.557 5.54858 2 11 0 0 113.074 5.22161 2 12 0 0 421.130 11.8509 4 -12 0 0 386.333 12.2273 5 12 0 0 432.603 12.5412 2 13 0 0 31.7123 3.49841 2 -13 0 0 32.4850 2.82338 5 13 0 0 32.9610 3.12387 4 -14 0 0 18.1113 2.37453 5 14 0 0 15.0523 2.60651 2 14 0 0 17.8354 2.54071 4 15 0 0 17.5922 2.74212 4 -15 0 0 20.0017 2.56973 5 15 0 0 18.4393 3.05472 2 -16 0 0 221.308 8.05233 5 16 0 0 203.872 8.37249 4 16 0 0 218.979 9.36444 2 -17 0 0 24.7539 3.06106 5 17 0 0 26.0335 3.87442 2 17 0 0 26.6714 3.46441 4 18 0 0 62.3674 4.88177 4 -18 0 0 70.8422 4.74313 5 18 0 0 61.4462 5.81688 2 -19 0 0 22.8446 3.22260 5 19 0 0 19.5927 3.79023 2 19 0 0 15.4963 2.94705 4 0 -1 0 0.57513 0.36299 5 0 -1 0 1.50032 0.55565 2 0 -1 0 0.70697 0.44026 2 0 -1 0 0.73517 0.38828 4 0 1 0 1.68672 0.61217 2 0 1 0 0.58321 0.38526 5 0 1 0 1.50933 0.51400 4 0 1 0 1.04833 0.60736 2 -1 -1 0 26.3194 1.21018 2 1 -1 0 24.0036 1.38482 2 1 -1 0 26.0559 1.09423 4 -1 -1 0 24.9860 1.39597 5 1 1 0 27.8281 1.22170 5 1 1 0 26.7569 1.26753 2 -1 1 0 25.8780 1.43948 2 -1 1 0 28.4247 1.09055 4 2 -1 0 186.849 4.99951 2 -2 -1 0 186.979 4.70369 2 -2 -1 0 185.726 4.63601 5 2 -1 0 173.883 4.19957 3 -2 -1 0 183.847 4.77581 4 2 1 0 184.641 4.55466 5 -2 1 0 193.861 5.10717 2 2 1 0 178.055 4.81771 4 2 1 0 187.394 4.79541 2 -3 -1 0 9673.55 262.375 1 3 -1 0 9831.29 263.292 1 -3 1 0 9034.65 263.116 1 3 1 0 9385.11 264.778 1 -4 -1 0 2785.91 60.9436 5 4 -1 0 2813.18 61.5621 2 -4 1 0 2850.25 61.8399 2 -5 -1 0 182.379 5.03834 4 -5 -1 0 183.299 4.84757 5 5 -1 0 181.632 5.44282 2 -5 -1 0 177.124 5.23623 2 5 -1 0 170.942 4.52619 4 -5 1 0 170.406 5.63815 2 5 1 0 174.779 5.26082 2 5 1 0 178.399 5.26748 4 -6 -1 0 1702.43 36.8890 5 -6 -1 0 1566.78 37.1694 4 6 -1 0 1675.46 36.5974 4 6 -1 0 1669.61 37.5924 2 -6 -1 0 1672.50 37.5051 2 6 1 0 1715.55 37.4868 4 -6 1 0 1662.70 38.1087 2 6 1 0 1693.31 37.5413 2 -7 -1 0 265.716 6.93620 5 7 -1 0 267.593 6.72414 4 7 -1 0 265.026 7.58799 2 -7 -1 0 257.465 7.59409 2 -7 -1 0 257.448 6.97508 4 -7 1 0 244.835 7.99337 2 7 1 0 248.438 7.48632 2 7 1 0 253.762 7.42019 4 -8 -1 0 37.6451 2.16504 4 -8 -1 0 37.9612 2.70132 2 -8 -1 0 41.3868 2.25785 5 8 -1 0 45.0130 2.16747 4 8 -1 0 41.4520 2.71811 2 8 1 0 35.1079 2.58670 2 8 1 0 43.4135 2.69261 4 -8 1 0 44.9571 3.15991 2 -9 -1 0 35.3616 2.26582 5 -9 -1 0 33.3558 2.11868 4 9 -1 0 35.1328 2.18632 4 9 -1 0 36.7043 2.80993 2 -9 -1 0 38.5683 2.87769 2 9 1 0 37.1571 4.54792 2 9 1 0 38.8139 2.72331 4 -9 1 0 32.4901 2.92394 2 -10 -1 0 89.1373 3.68443 5 -10 -1 0 83.6777 4.63874 2 10 -1 0 78.0450 3.46764 4 10 -1 0 79.0510 4.17334 2 -10 -1 0 84.2531 3.45783 4 10 1 0 83.7195 4.12325 4 10 1 0 83.3522 4.33062 2 11 -1 0 582.909 14.6852 4 -11 -1 0 561.066 16.1661 2 11 -1 0 561.000 15.5454 2 -11 -1 0 595.080 14.7773 5 -11 1 0 571.491 16.7318 2 11 1 0 586.911 15.8503 2 11 1 0 588.476 16.7013 4 12 -1 0 78.9577 3.90713 4 -12 -1 0 80.3255 3.91425 5 12 -1 0 83.7337 4.66641 2 12 1 0 79.8096 4.50499 4 12 1 0 75.5367 4.61518 2 13 -1 0 97.5382 5.25508 2 -13 -1 0 101.095 4.68241 5 13 -1 0 105.458 4.73697 4 13 1 0 104.097 5.65832 2 13 1 0 98.4652 5.25485 4 -14 -1 0 24.9400 2.74355 5 14 -1 0 25.1876 2.85010 4 14 -1 0 21.2606 3.07039 2 14 1 0 17.2895 2.84330 2 14 1 0 27.5355 3.51184 4 -15 -1 0 44.4621 3.59628 5 15 -1 0 48.8880 4.43689 2 15 -1 0 51.2308 3.75563 4 15 1 0 54.9126 4.37472 4 -15 1 0 52.8137 3.70846 5 15 1 0 55.7683 4.86299 2 -16 -1 0 13.6646 2.48645 5 16 -1 0 14.5722 2.53358 4 16 1 0 7.88339 2.72861 2 16 1 0 7.10380 2.40485 4 -16 1 0 14.7637 2.41344 5 17 -1 0 13.6632 3.23859 2 -17 -1 0 18.2437 2.82303 5 17 -1 0 14.3360 2.69547 4 -17 1 0 11.6911 2.29409 5 17 1 0 12.6593 2.76892 4 17 1 0 9.36281 2.85328 2 18 -1 0 16.8244 2.80749 4 18 -1 0 15.8753 3.29665 2 -18 -1 0 14.3173 2.81180 5 -18 1 0 16.4568 2.88839 5 18 1 0 20.5897 3.38617 4 18 1 0 16.4965 3.72451 2 0 -2 0 700.103 16.5741 2 0 -2 0 727.350 16.9692 2 0 -2 0 732.311 16.7683 5 0 -2 0 712.615 16.4668 4 0 2 0 717.861 16.9990 2 0 2 0 731.516 16.7972 5 0 2 0 708.316 16.6976 2 0 2 0 728.579 16.5543 4 1 -2 0 1625.96 36.0929 2 1 -2 0 1656.65 36.3578 2 1 -2 0 1600.21 35.7586 4 -1 -2 0 1648.86 36.4377 2 -1 -2 0 1617.74 36.0887 5 -1 -2 0 1607.16 35.9244 2 1 2 0 1619.77 36.1089 2 -1 2 0 1643.03 36.2880 5 -1 2 0 1641.72 35.7852 4 -1 2 0 1660.61 36.4747 2 1 2 0 1623.99 36.0842 5 1 2 0 1646.55 36.3987 2 1 2 0 1584.93 36.0294 4 2 -2 0 329.057 8.07977 4 2 -2 0 332.524 8.75465 2 -2 -2 0 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258.428 7.22363 2 -3 -3 0 262.159 8.04343 2 -3 3 0 249.640 7.78641 5 3 3 0 268.694 7.33973 5 -3 3 0 264.707 5.93769 3 3 3 0 259.541 7.66572 4 -3 3 0 262.337 8.93318 2 3 3 0 265.975 7.68944 2 4 -3 0 2.08674 1.20419 2 -4 -3 0 1.40384 1.00581 5 -4 -3 0 1.31645 0.86079 2 -4 -3 0 4.41797 1.17374 4 4 -3 0 3.90308 0.96906 4 4 3 0 2.44380 1.17156 2 -4 3 0 2.09490 1.23269 2 4 3 0 3.17283 0.96353 5 -4 3 0 1.93723 1.12657 5 4 3 0 3.93802 1.19724 4 -5 -3 0 206.174 6.20775 2 5 -3 0 208.753 5.81280 4 5 -3 0 208.379 6.83796 2 -5 -3 0 211.242 6.48868 4 -5 -3 0 213.239 6.38860 5 -5 3 0 204.707 7.26650 2 5 3 0 205.265 6.79424 4 5 3 0 205.320 6.72670 2 5 3 0 200.977 5.92674 5 6 -3 0 77.3396 3.85103 2 -6 -3 0 71.7041 3.38384 4 -6 -3 0 75.2545 3.33252 2 -6 -3 0 70.7067 3.31167 5 6 3 0 74.8858 2.97046 5 -6 3 0 77.6985 4.26224 2 6 3 0 74.7068 3.82351 4 6 3 0 75.6468 3.77134 2 7 -3 0 315.340 9.43765 2 -7 -3 0 310.736 8.93685 4 -7 -3 0 317.933 8.88272 5 -7 -3 0 311.323 8.85665 2 7 -3 0 313.548 7.23768 3 -7 3 0 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4 -11 -3 2 33.1373 2.65053 4 11 -3 -2 26.2240 1.84225 4 11 -3 -2 28.2788 3.01421 2 -11 -3 2 28.3390 2.86009 5 11 -3 -2 23.5238 1.88414 3 11 3 -2 32.6047 3.64249 4 11 3 -2 33.3085 3.89014 2 -10 -3 2 7.32488 1.73130 5 10 -3 -2 6.63335 1.03321 4 10 -3 -2 5.70115 1.67019 2 10 -3 -2 6.19467 1.09327 3 -10 -3 2 7.67895 1.78546 4 -10 -3 2 5.28194 1.56938 2 -10 3 2 8.27785 2.08057 2 10 3 -2 3.60309 1.81661 4 10 3 -2 5.82735 2.01140 2 -9 -3 2 19.0497 2.42677 2 9 -3 -2 21.8391 1.42031 3 9 -3 -2 22.0943 2.51585 2 -9 -3 2 21.5539 2.37114 5 -9 -3 2 22.0761 2.25194 4 9 -3 -2 22.7340 1.41239 4 9 3 -2 15.4486 2.26853 2 9 3 -2 23.0494 2.90889 4 -8 -3 2 1.35576 1.01928 2 8 -3 -2 2.35943 0.67317 4 8 -3 -2 2.58312 1.25839 2 -8 -3 2 1.09693 1.11409 5 -8 -3 2 2.11362 1.03319 4 8 -3 -2 2.47747 0.60143 3 8 3 -2 0.80711 1.39622 4 8 3 -2 5.02334 1.09797 5 -8 3 2 3.93289 1.49364 2 8 3 -2 2.27589 1.47947 2 7 -3 -2 591.081 14.9468 2 -7 -3 2 581.501 14.9904 4 -7 -3 2 592.893 14.9341 2 -7 -3 2 597.770 15.1005 5 7 3 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35.9573 2.67680 2 -3 3 2 38.7606 1.81507 4 3 3 -2 37.6191 2.34828 5 3 3 -2 38.5478 2.59675 4 2 -3 -2 43.0421 1.95052 4 2 -3 -2 37.3563 2.35693 2 -2 -3 2 39.1444 2.49118 2 -2 -3 2 36.6445 2.90731 2 2 -3 -2 40.7492 2.35034 2 -2 -3 2 39.3242 2.54331 5 -2 3 2 39.1200 2.53737 5 2 3 -2 42.7402 2.80895 2 -2 3 2 42.8463 2.75807 2 2 3 -2 39.0088 2.59285 4 2 3 -2 43.0742 2.56798 5 -2 3 2 41.3160 1.99947 4 1 -3 -2 528.794 13.1086 2 -1 -3 2 541.711 13.5605 4 -1 -3 2 536.377 13.8387 5 1 -3 -2 537.537 12.8951 4 -1 -3 2 565.685 14.4058 2 -1 -3 2 547.138 13.7117 2 1 -3 -2 533.095 13.3893 2 1 3 -2 556.645 13.8336 5 1 3 -2 524.778 13.8154 2 -1 3 2 555.316 13.4505 2 1 3 -2 529.802 13.6059 4 -1 3 2 561.860 13.7310 5 -1 3 2 557.943 13.1049 4 -1 3 2 556.322 13.8103 2 0 -3 -2 46.9829 2.25588 2 0 -3 2 44.5606 3.08783 2 0 -3 2 42.0235 2.64998 2 0 -3 2 49.3563 2.57025 4 0 -3 -2 44.8575 2.59447 2 0 -3 -2 42.7380 2.16438 4 0 3 2 43.0637 2.72810 2 0 3 -2 46.2966 2.75549 5 0 3 2 47.5183 2.56169 2 0 3 -2 48.2617 2.64981 4 0 3 2 48.2410 2.60256 5 0 3 2 50.0291 2.42439 4 0 3 -2 46.7191 2.80247 2 0 3 -2 45.7760 3.00092 2 -1 -3 -2 1955.22 44.7583 5 1 -3 2 1929.31 45.3304 5 1 -3 2 1947.28 45.2131 2 1 -3 2 2038.23 45.8079 2 -1 -3 -2 2008.36 44.5939 4 -1 -3 -2 2031.06 45.1086 2 1 -3 2 1991.70 44.8602 4 -1 -3 -2 1992.27 44.3487 2 -1 3 -2 2039.71 45.5076 5 1 3 2 2049.65 44.8739 2 1 3 2 2090.17 44.9714 5 1 3 2 2055.27 45.2990 2 -1 3 -2 2055.91 44.9287 4 -1 3 -2 2028.03 45.8757 2 1 3 2 2051.40 44.8597 4 -2 -3 -2 96.5928 3.55309 4 -2 -3 -2 96.7073 3.29118 2 -2 -3 -2 95.9328 4.02668 2 2 -3 2 90.2635 3.93084 2 2 -3 2 95.3494 3.61817 4 -2 -3 -2 93.5141 3.55567 5 2 -3 2 105.341 4.47573 2 2 3 2 92.1283 3.68280 2 2 3 2 96.6763 3.76108 4 -2 3 -2 100.261 3.01461 3 2 3 2 100.227 3.62376 5 3 -3 2 618.165 16.1160 2 -3 -3 -2 622.022 15.1789 4 -3 -3 -2 626.752 14.7834 2 3 -3 2 629.658 15.1309 4 -3 -3 -2 625.593 15.0383 5 -3 -3 -2 638.654 15.8531 2 -3 3 -2 629.164 14.1841 3 -3 3 -2 621.185 15.9558 5 3 3 2 618.553 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2 5 9 67.0774 3.72100 4 3 -5 9 22.0822 2.97011 2 3 -5 9 26.0450 3.14410 4 3 -5 9 17.8668 2.68097 5 -3 -5 -9 23.7003 2.05839 4 3 -5 9 20.4695 3.33241 2 3 5 9 21.0917 2.33319 2 -3 5 -9 24.4942 3.68520 5 3 5 9 23.0870 2.62592 5 -3 5 -9 21.3789 2.30192 3 3 5 9 26.4839 2.97206 4 -4 -5 -9 61.4647 2.45970 2 4 -5 9 63.1429 4.06280 4 4 -5 9 68.0557 4.65742 5 -4 -5 -9 54.5812 3.64111 4 -4 -5 -9 62.2523 2.78269 2 4 -5 9 56.2731 4.89283 2 -4 5 -9 63.5316 3.50244 3 4 5 9 61.2066 3.57509 2 4 5 9 59.8602 3.96465 4 4 5 9 59.6717 2.98448 5 -4 5 -9 53.0726 4.60311 2 -4 5 -9 63.8863 4.35871 5 -5 -5 -9 58.6981 3.18687 2 5 -5 9 59.6386 5.11127 2 -5 -5 -9 50.2466 3.10698 4 -5 -5 -9 58.5779 2.75841 2 -5 5 -9 55.4735 4.75934 2 5 5 9 57.1967 2.64062 5 5 5 9 56.8099 4.04954 4 -5 5 -9 58.5316 4.39953 5 -5 5 -9 52.1992 3.27762 3 5 5 9 61.7525 3.70412 2 -6 -5 -9 430.516 11.7138 2 6 -5 9 413.470 14.1092 2 6 -5 9 403.889 12.5463 4 -6 -5 -9 413.065 10.9053 2 -6 5 -9 391.682 14.3945 2 6 5 9 401.729 13.2025 2 6 5 9 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-1 30 66.9514 5.59975 2 -3 1 30 76.4699 4.65001 2 3 1 -30 74.7435 6.75874 3 -3 1 30 64.8793 4.31033 2 -3 1 30 68.9667 5.48046 5 -2 -1 30 63.9706 5.58239 2 -2 -1 30 66.7925 5.74310 5 2 -1 -30 60.4343 6.40163 3 -2 1 30 58.0782 3.94757 2 -2 1 30 66.7380 4.40803 2 2 1 -30 68.0750 6.66982 3 -2 1 30 64.3624 5.12289 5 1 -1 -30 2.73237 2.85007 3 -1 -1 30 12.0144 3.07414 5 -1 -1 30 6.48923 2.75528 2 -1 1 30 5.31904 2.05024 2 1 1 -30 4.10401 2.82215 3 -1 1 30 4.99329 1.64114 2 -1 1 30 13.3821 2.97279 5 0 -1 30 0.87395 2.11673 2 0 -1 30 -0.1745 1.96528 5 0 -1 -30 0.80052 2.64768 3 0 1 30 -0.1580 1.66293 2 0 1 30 2.06670 1.72735 2 0 1 30 0.20526 1.75519 5 0 1 -30 4.34465 3.15435 3 1 -1 30 2.08693 2.33372 2 1 -1 30 -2.9323 1.88733 5 1 1 30 -0.9774 1.68281 5 1 1 30 1.73366 1.68161 2 -1 1 -30 2.22348 2.77816 3 2 -1 30 54.1678 4.74538 5 2 -1 30 50.2501 5.10948 2 2 1 30 46.4103 4.07747 5 2 1 30 52.1096 4.03440 2 2 1 30 55.9242 4.39801 4 -2 1 -30 38.5874 5.74864 3 3 -1 30 33.8735 4.07234 5 3 -1 30 35.8098 4.86171 2 -3 1 -30 27.1050 5.02363 3 3 1 30 32.7920 3.81137 4 3 1 30 34.3994 3.26444 5 3 1 30 31.4835 3.62208 2 4 -1 30 18.3460 3.00753 5 4 -1 30 14.6070 3.45882 2 4 1 30 15.6602 3.00323 4 4 1 30 13.5296 2.74201 2 4 1 30 12.9708 2.12444 5 5 -1 30 1.93171 2.49668 2 5 -1 30 1.90171 1.69532 5 5 1 30 -1.9172 1.75629 4 5 1 30 1.66550 1.75711 2 -8 -2 30 8.22636 3.31309 2 -8 -2 30 10.8298 3.42128 5 8 -2 -30 12.5691 3.38749 3 8 2 -30 5.53354 3.32615 3 -8 2 30 11.9534 3.07613 5 -8 2 30 10.1427 1.66129 4 -7 -2 30 19.4032 3.97256 5 7 -2 -30 19.1614 4.10630 3 -7 -2 30 23.4623 4.34922 2 7 2 -30 10.1756 3.86709 3 -7 2 30 24.4123 4.34199 5 -7 2 30 20.4474 2.34484 4 -6 -2 30 14.8119 3.78921 2 -6 -2 30 11.2973 3.83437 5 6 -2 -30 18.5158 4.11225 3 -6 2 30 15.6105 2.73537 2 -6 2 30 15.2219 3.56234 5 -6 2 30 17.8490 2.28413 4 6 2 -30 8.82002 3.18136 3 -5 -2 30 75.7270 6.48881 2 5 -2 -30 66.4874 6.57410 3 -5 -2 30 82.0446 6.85553 5 5 2 -30 85.5347 7.24042 3 -5 2 30 76.5797 4.30998 2 -5 2 30 74.5035 5.77679 5 -5 2 30 75.6094 4.07772 4 4 -2 -30 -1.5243 2.49425 3 -4 -2 30 0.88500 2.57664 5 -4 -2 30 -0.1112 2.28237 2 -4 2 30 0.71651 1.43065 2 4 2 -30 -1.7202 2.34412 3 -4 2 30 1.22987 1.29531 4 -4 2 30 -0.5184 1.82341 5 3 -2 -30 10.1331 3.57881 3 -3 -2 30 3.43263 2.61112 2 -3 -2 30 10.6619 3.19304 5 3 2 -30 6.53477 3.38858 3 -3 2 30 5.31459 1.75050 2 -3 2 30 5.08371 2.34782 5 -3 2 30 5.02312 1.71502 4 2 -2 -30 2.34599 2.74289 3 -2 -2 30 -0.7808 2.43402 2 -2 -2 30 -2.2880 2.23988 5 -2 2 30 -1.8783 1.18785 2 -2 2 30 3.50378 1.99955 5 -2 2 30 0.77660 1.39634 4 2 2 -30 0.78631 2.32570 3 -1 -2 30 50.3848 5.46179 2 -1 -2 30 55.7417 7.51457 5 1 2 -30 46.7752 5.81984 3 -1 2 30 44.7929 4.18687 5 -1 2 30 54.8053 3.39567 2 0 -2 30 4.58129 2.67882 5 0 -2 30 1.54858 2.49473 2 0 2 30 4.57895 1.56850 2 0 2 30 5.78478 2.21500 5 0 2 -30 7.72296 3.21917 3 0 2 30 6.98987 2.06983 4 1 -2 30 4.19764 2.55193 5 1 -2 30 -5.6758 1.99794 2 -1 2 -30 -0.7031 2.24884 3 1 2 30 -1.7561 1.36488 5 1 2 30 -1.3364 1.15050 2 1 2 30 -0.5343 1.54800 4 2 -2 30 21.5902 4.25456 2 2 -2 30 26.0992 3.98318 5 -2 2 -30 24.2764 4.71688 3 2 2 30 30.1030 2.88799 2 2 2 30 23.8148 3.53995 4 2 2 30 27.3823 3.12789 5 3 -2 30 63.4970 6.07873 2 3 -2 30 77.4972 5.75686 5 3 2 30 73.7431 3.84797 5 -3 2 -30 72.2362 6.92819 3 3 2 30 69.3031 5.06124 4 4 -2 30 10.7136 3.30482 2 4 -2 30 11.3121 2.77609 5 4 2 30 6.69776 2.49604 4 4 2 30 13.8245 2.30639 2 -4 2 -30 8.35940 3.63048 3 5 -2 30 140.106 6.99204 5 5 -2 30 153.130 8.62279 2 5 2 30 143.098 6.31743 2 5 2 30 135.660 7.26980 4 -7 -3 30 3.94070 2.84386 5 7 -3 -30 -0.1369 2.30826 3 -7 -3 30 2.04178 2.74135 2 7 3 -30 -1.3962 2.47420 3 -7 3 30 -0.6804 1.00375 4 -7 3 30 1.73233 2.33664 5 6 -3 -30 2.49305 2.59585 3 -6 -3 30 3.26828 2.82759 5 -6 3 30 0.60340 2.19385 5 6 3 -30 2.39585 2.65557 3 -6 3 30 9.81788 1.89888 4 -6 3 30 6.43635 1.69536 2 5 -3 -30 34.2538 4.90684 3 -5 -3 30 29.3293 4.96420 2 -5 -3 30 39.3570 5.47034 5 -5 3 30 36.7573 2.92751 4 -5 3 30 27.0698 3.91652 5 5 3 -30 47.3101 6.31497 3 -5 3 30 35.8926 2.61351 2 -4 -3 30 4.16729 3.23159 2 -4 -3 30 2.23552 2.75718 5 4 3 -30 -1.3488 2.49704 3 -4 3 30 2.00823 1.47190 4 -4 3 30 6.29320 2.34307 5 -3 -3 30 31.0377 4.99682 2 -3 -3 30 36.7427 5.21855 5 -3 3 30 36.6292 3.15569 4 -3 3 30 40.5319 4.16802 5 3 3 -30 39.4662 5.44458 3 -2 -3 30 -0.1636 2.46147 5 -2 -3 30 -0.2036 2.89913 2 -2 3 30 2.08144 1.40090 4 2 3 -30 -0.3298 2.50267 3 -2 3 30 0.11026 1.73719 5 -1 -3 30 3.05024 2.76002 2 -1 -3 30 4.72745 2.81516 5 -1 3 30 2.31832 1.86134 5 1 3 -30 5.16341 2.86864 3 0 -3 30 -2.3256 2.34393 2 0 -3 30 4.84273 2.92676 5 0 3 30 0.27891 0.77303 2 0 3 30 0.43733 1.41266 4 0 3 -30 1.60577 2.84536 3 0 3 30 2.80538 1.82572 5 1 -3 30 4.92050 2.83954 5 1 -3 30 3.34327 2.96247 2 1 3 30 2.80962 1.75343 4 1 3 30 5.21554 1.84589 5 -1 3 -30 -1.9343 2.09989 3 1 3 30 1.11358 0.93355 2 2 3 30 74.3321 3.46135 2 -2 3 -30 88.8258 7.49223 3 2 3 30 79.1439 5.16459 4 2 3 30 80.9388 4.11224 5 3 -3 30 11.5782 3.45064 5 3 -3 30 11.4874 3.60066 2 -3 3 -30 11.2260 3.33532 3 3 3 30 10.9253 1.70436 2 3 3 30 11.0127 2.64016 4 4 -3 30 50.5562 6.05637 2 4 -3 30 53.8382 5.18658 5 4 3 30 50.4811 4.58003 4 -4 3 -30 62.1130 6.66489 3 4 3 30 54.6445 3.31482 2 -5 -4 30 31.3231 5.31732 5 -5 -4 30 23.2031 4.79059 2 -5 4 30 28.2642 3.84618 5 -5 4 30 21.1954 2.51509 4 5 4 -30 21.9523 4.51501 3 -4 -4 30 58.0682 6.76021 2 -4 -4 30 42.0994 5.59896 5 4 4 -30 41.8784 5.92505 3 -4 4 30 57.0899 5.64251 5 -4 4 30 49.6245 3.51042 4 -3 -4 30 63.7487 6.55879 5 -3 -4 30 57.4516 6.78872 2 -3 4 30 58.6723 4.72232 5 -3 4 30 63.2632 3.94004 4 3 4 -30 41.0693 5.61832 3 -2 -4 30 23.8372 4.89269 2 -2 -4 30 29.1408 4.90503 5 -2 4 30 33.1014 3.22086 4 -2 4 30 32.7656 3.84700 5 2 4 -30 31.5720 5.24257 3 -1 -4 30 1.66361 3.20156 2 -1 -4 30 5.53003 3.12342 5 -1 4 30 0.04269 2.50579 4 1 4 -30 4.34862 2.96907 3 -1 4 30 6.92067 2.06267 5 0 -4 30 22.8361 4.40795 5 0 -4 30 24.9672 5.07066 2 0 4 30 22.7798 3.00836 4 0 4 30 20.6892 2.82447 5 0 4 -30 16.3532 3.81948 3 1 -4 30 1.38343 2.71220 5 1 -4 30 4.45392 3.08824 2 1 4 30 0.93854 1.44968 5 1 4 30 1.43650 1.60885 4 -1 4 -30 3.71506 2.91928 3 2 -4 30 15.0132 3.76198 5 2 -4 30 13.6005 3.91758 2 2 4 30 22.0580 2.38635 5 2 4 30 23.1274 3.27092 4 -2 4 -30 20.9890 4.41116 3 -8 0 31 1.27060 2.21333 2 -8 0 31 -1.9679 2.23320 5 8 0 -31 -2.0975 2.11765 3 7 0 -31 -3.6867 2.06161 3 -7 0 31 -0.3622 1.77034 2 -7 0 31 -0.1727 2.11192 5 -6 0 31 0.92734 2.42994 5 6 0 -31 -1.9284 2.15893 3 -6 0 31 1.05729 2.06263 2 5 0 -31 6.88450 3.14244 3 -5 0 31 -2.1904 1.92323 5 -5 0 31 -1.9126 1.80478 2 -4 0 31 -2.7234 1.81562 2 4 0 -31 0.81670 2.97540 3 -4 0 31 -1.8243 1.78807 5 -3 0 31 1.11145 1.96409 2 -3 0 31 -1.3422 2.26546 5 3 0 -31 -0.7278 2.22867 3 -2 0 31 -1.7839 1.79328 2 2 0 -31 1.69341 2.64293 3 -2 0 31 0.30302 2.12211 5 -1 0 31 -2.1864 1.74456 5 1 0 -31 2.82962 2.87526 3 0 0 31 0.75014 2.15884 5 0 0 -31 1.82579 2.94500 3 0 0 31 3.02057 2.32243 2 -1 0 -31 1.69753 2.79355 3 1 0 31 3.58557 2.25555 5 1 0 31 -0.8562 1.78044 2 2 0 31 0.94635 1.73087 5 2 0 31 2.29243 1.91607 2 3 0 31 -0.5963 1.70475 5 3 0 31 3.16018 2.21293 2 4 0 31 -0.6385 1.66868 2 4 0 31 -0.7279 1.69190 4 4 0 31 -1.1237 1.49616 5 7 -1 -31 2.44098 2.74475 3 -7 -1 31 1.33922 2.58543 5 -7 -1 31 -1.4184 2.36818 2 7 1 -31 1.45897 2.59864 3 -7 1 31 -0.8503 2.04087 5 -7 1 31 2.06181 1.89752 2 -6 -1 31 64.7900 5.82909 2 -6 -1 31 67.5399 6.21493 5 6 -1 -31 59.0715 6.30166 3 -6 1 31 69.8622 4.94087 2 -6 1 31 61.9307 5.73500 5 6 1 -31 60.7228 6.40383 3 -5 -1 31 41.1904 5.12707 2 5 -1 -31 34.1772 5.38920 3 -5 -1 31 34.7474 4.75013 5 -5 1 31 32.0933 3.84783 2 -5 1 31 26.9738 4.16954 5 5 1 -31 33.0567 5.01759 3 -4 -1 31 79.2106 6.05622 2 4 -1 -31 86.6482 7.21749 3 -4 -1 31 79.0949 6.47646 5 -4 1 31 90.1664 5.27659 2 -4 1 31 78.2499 6.01246 5 4 1 -31 77.8815 7.02929 3 -3 -1 31 1.48992 2.61308 5 -3 -1 31 5.61798 2.60449 2 3 -1 -31 -2.5305 2.31681 3 -3 1 31 0.81084 1.90550 2 3 1 -31 6.31098 3.41131 3 -3 1 31 4.92227 2.53298 5 2 -1 -31 41.6863 5.83288 3 -2 -1 31 53.2583 5.13073 2 -2 -1 31 38.0487 5.96218 5 -2 1 31 47.2050 4.04879 2 -2 1 31 45.9480 4.63497 5 2 1 -31 40.8947 5.53109 3 1 -1 -31 17.9255 4.34748 3 -1 -1 31 21.3263 3.78586 2 -1 -1 31 16.5981 3.50690 5 -1 1 31 25.3564 3.75654 5 1 1 -31 16.8677 4.31654 3 -1 1 31 16.2700 2.76637 2 0 -1 31 37.1829 4.69445 5 0 -1 31 35.6427 4.46169 2 0 -1 -31 40.0441 5.93400 3 0 1 -31 30.6114 5.18281 3 0 1 31 35.5608 3.59157 2 0 1 31 40.3892 4.21589 5 1 -1 31 0.23691 2.22182 5 1 -1 31 1.43187 2.14971 2 1 1 31 -0.1752 1.82055 2 -1 1 -31 0.61466 2.27462 3 1 1 31 -0.2068 1.62868 4 1 1 31 0.19882 1.72169 5 2 -1 31 4.72240 2.87853 2 2 -1 31 1.64637 2.25937 5 2 1 31 2.28241 1.81400 4 2 1 31 1.77194 1.74166 2 -2 1 -31 1.25363 2.89083 3 2 1 31 -0.0634 1.80405 5 3 -1 31 -0.3981 2.08541 2 3 -1 31 0.52662 1.85254 5 3 1 31 2.50316 1.74297 5 3 1 31 2.05530 1.83207 4 3 1 31 -0.0714 1.55126 2 4 -1 31 1.08841 2.11020 5 4 -1 31 7.97685 2.89486 2 4 1 31 3.40834 1.47697 5 4 1 31 3.00420 2.13305 4 4 1 31 0.65724 1.99944 2 -7 -2 31 21.0823 4.24630 2 -7 -2 31 24.3179 4.75428 5 7 -2 -31 24.1159 4.27563 3 7 2 -31 22.5658 4.19410 3 -7 2 31 21.9816 2.37600 4 -7 2 31 20.6946 3.75855 5 -6 -2 31 10.2889 3.31287 5 -6 -2 31 25.9959 4.77804 2 6 -2 -31 14.9543 3.82295 3 6 2 -31 4.76533 3.16115 3 -6 2 31 10.1719 1.91257 4 -6 2 31 10.5284 3.00012 5 -6 2 31 9.71087 2.46515 2 5 -2 -31 74.3028 6.69940 3 -5 -2 31 64.8851 6.36189 5 -5 -2 31 68.6618 6.06539 2 5 2 -31 67.4249 6.72730 3 -5 2 31 61.4819 4.07517 2 -5 2 31 55.0806 5.27461 5 -5 2 31 62.9685 3.84500 4 4 -2 -31 6.17244 3.41560 3 -4 -2 31 5.59396 3.28303 2 -4 -2 31 4.92499 2.81936 5 -4 2 31 5.04432 1.81342 2 -4 2 31 4.29779 2.48930 5 4 2 -31 4.75430 2.99981 3 -4 2 31 3.34685 1.62987 4 -3 -2 31 -0.4702 2.67424 5 -3 -2 31 0.21951 2.59264 2 3 -2 -31 1.58527 2.58027 3 -3 2 31 -0.6053 1.27403 2 -3 2 31 -0.4289 1.19586 4 3 2 -31 1.31204 2.70432 3 -3 2 31 -0.6106 1.60019 5 2 -2 -31 28.6940 4.99105 3 -2 -2 31 27.1410 4.70368 2 -2 -2 31 25.1065 4.44200 5 -2 2 31 25.4762 2.71714 2 -2 2 31 25.8881 3.79334 5 -2 2 31 25.9772 3.23891 4 2 2 -31 22.8026 4.46453 3 -1 -2 31 -0.1335 2.20937 5 -1 -2 31 1.67915 2.68247 2 1 2 -31 3.60856 2.91270 3 -1 2 31 0.38051 1.36535 4 -1 2 31 0.11337 1.31531 2 -1 2 31 -1.5350 1.59884 5 0 -2 31 12.3936 3.98421 5 0 -2 31 12.2708 3.28228 2 0 2 31 11.0349 1.95117 2 0 2 -31 4.19995 2.88256 3 0 2 31 5.55155 2.01770 4 0 2 31 13.8996 2.68361 5 1 -2 31 2.14866 2.58887 5 1 -2 31 2.66947 2.77138 2 1 2 31 4.51558 2.06846 5 -1 2 -31 -0.1428 2.68648 3 1 2 31 1.78278 1.50435 2 1 2 31 2.25874 1.82426 4 2 -2 31 1.99280 2.24898 5 2 -2 31 3.15250 3.04460 2 2 2 31 0.70008 1.61387 5 -2 2 -31 -2.3009 2.11916 3 2 2 31 0.07233 1.64369 4 2 2 31 0.56066 1.39923 2 3 -2 31 0.04700 2.03228 5 3 -2 31 -3.5193 2.12924 2 3 2 31 0.76521 1.80275 4 3 2 31 1.12994 1.28897 2 3 2 31 0.54144 1.35794 5 -3 2 -31 2.50237 3.05352 3 -5 -3 31 17.5663 4.22597 5 -5 -3 31 22.8247 5.31470 2 5 -3 -31 25.2744 4.34829 3 -5 3 31 25.7231 4.10142 5 -5 3 31 26.0631 2.68601 4 5 3 -31 28.9845 4.65748 3 -4 -3 31 15.7281 3.91497 5 4 3 -31 11.1136 3.51224 3 -4 3 31 18.0363 3.37735 5 -4 3 31 15.3898 2.24233 4 -3 -3 31 4.69883 3.16987 2 -3 -3 31 0.66794 2.75095 5 -3 3 31 3.60865 1.52034 4 3 3 -31 6.71256 3.05702 3 -3 3 31 1.61408 1.91369 5 -2 -3 31 30.5022 4.90773 2 -2 -3 31 28.0382 4.96173 5 -2 3 31 29.1434 3.72906 5 2 3 -31 29.2122 5.24390 3 -1 -3 31 1.02962 2.61015 5 -1 -3 31 -1.6456 2.67813 2 -1 3 31 0.41880 1.76824 5 -1 3 31 0.90876 1.43241 4 1 3 -31 0.56177 2.58470 3 0 -3 31 2.95268 2.90332 5 0 3 31 5.79060 2.00321 4 0 3 -31 -0.1070 2.62120 3 0 3 31 4.97806 2.11613 5 1 -3 31 28.9516 4.57891 5 1 -3 31 28.8373 5.23793 2 1 3 31 25.8310 2.98745 5 1 3 31 18.6275 2.05523 2 -1 3 -31 26.0164 4.99901 3 1 3 31 25.0080 3.37680 4 2 -3 31 11.1124 3.60104 2 2 3 31 10.7637 1.64800 2 -2 3 -31 10.0260 3.67592 3 2 3 31 7.53876 2.31375 4 2 3 31 20.0121 2.47589 5 6 0 -32 60.1322 6.43059 3 -6 0 32 64.1987 5.31695 2 -6 0 32 60.4559 5.86989 5 5 0 -32 18.7477 4.44148 3 -5 0 32 17.1879 3.81959 5 -5 0 32 25.5316 3.98041 2 4 0 -32 50.2404 6.19427 3 -4 0 32 55.8329 5.55056 5 -4 0 32 65.4148 5.18214 2 -3 0 32 6.35488 2.79825 5 -3 0 32 1.45375 2.47979 2 3 0 -32 3.82212 2.80335 3 -2 0 32 15.8476 3.32570 2 2 0 -32 16.1655 4.27430 3 -2 0 32 19.4217 4.31834 5 -1 0 32 20.9586 3.46169 2 -1 0 32 16.0942 3.19778 5 1 0 -32 8.10811 3.11472 3 0 0 -32 27.6207 5.12521 3 0 0 32 33.8839 4.11388 2 0 0 32 46.4596 4.78375 5 1 0 32 21.5281 3.51926 5 1 0 32 19.3114 3.32865 2 -1 0 -32 21.6525 4.62633 3 2 0 32 3.24382 2.25299 2 2 0 32 0.80499 1.74709 5 -5 -1 32 -2.0667 2.11261 5 -5 -1 32 0.59998 2.39479 2 5 -1 -32 -1.0374 1.91422 3 -5 1 32 -0.5517 1.97307 5 5 1 -32 -5.3240 1.82386 3 4 -1 -32 0.86203 2.79915 3 -4 -1 32 7.32322 2.82260 2 -4 -1 32 7.64654 2.89060 5 -4 1 32 -0.5505 1.63378 2 4 1 -32 4.94651 3.00704 3 -4 1 32 5.22351 2.51167 5 -3 -1 32 34.4264 4.93916 5 -3 -1 32 27.9316 4.32184 2 3 -1 -32 23.4228 4.53826 3 3 1 -32 28.5300 4.81906 3 -3 1 32 34.8872 4.39221 5 -3 1 32 36.2360 3.66018 2 -2 -1 32 19.0704 3.83899 2 -2 -1 32 12.9491 3.43315 5 2 -1 -32 17.7644 4.24602 3 -2 1 32 21.2838 3.04413 2 -2 1 32 23.3514 3.67901 5 2 1 -32 13.6854 3.99638 3 1 -1 -32 -2.4320 2.23259 3 -1 -1 32 1.24105 2.23079 5 -1 -1 32 -0.1970 2.35103 2 -1 1 32 3.03240 1.89485 2 1 1 -32 1.51800 2.72236 3 -1 1 32 2.30064 2.26057 5 0 -1 32 -4.9563 1.80444 2 0 -1 32 0.40628 2.44810 5 0 1 -32 8.57570 3.36662 3 0 1 32 0.20299 1.61713 4 0 1 32 -0.6956 1.87330 5 1 -1 32 9.12180 2.98706 5 1 -1 32 11.2326 3.12068 2 1 1 32 6.71999 2.44701 5 -1 1 -32 4.59629 2.95408 3 1 1 32 5.21512 2.02922 4 1 1 32 5.44659 2.11550 2 2 -1 32 19.1594 3.47496 2 2 -1 32 18.7424 3.41238 5 2 1 32 16.1147 2.92184 4 2 1 32 16.0045 2.87410 2 -2 1 -32 24.4800 5.19799 3 2 1 32 17.0488 2.91152 5 4 -2 -32 6.33136 3.21620 3 -4 -2 32 3.66496 2.97726 5 -4 -2 32 0.39796 2.59189 2 -4 2 32 3.66663 2.41538 5 -4 2 32 6.11271 1.99105 4 -4 2 32 6.92173 2.15671 2 4 2 -32 6.40244 3.16434 3 -3 -2 32 86.7670 7.09983 5 3 -2 -32 84.5437 7.51208 3 -3 -2 32 93.4465 7.07320 2 3 2 -32 95.0220 7.67780 3 -3 2 32 81.6098 6.94278 5 -3 2 32 91.4418 4.83105 4 -3 2 32 77.7886 4.28957 2 -2 -2 32 10.2671 3.27840 2 -2 -2 32 12.5991 3.66442 5 -2 2 32 5.71475 1.85725 4 -2 2 32 8.78958 1.91313 2 -2 2 32 8.30920 2.61417 5 2 2 -32 9.73439 3.76825 3 -1 -2 32 -2.1477 2.10765 2 -1 -2 32 -1.7754 2.29460 5 -1 2 32 0.16730 1.43198 4 -1 2 32 0.36429 1.20420 2 -1 2 32 1.47291 2.00294 5 1 2 -32 0.99640 2.62265 3 0 -2 32 -2.7830 2.16510 5 0 -2 32 5.70511 2.72860 2 0 2 32 -2.4698 1.26308 4 0 2 32 1.68555 1.85812 5 0 2 -32 4.43588 2.96439 3 0 2 32 5.32414 1.62380 2 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.9466 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71072 13.388 8.005 22.982 89.994 95.652 90.001 ) ; _shelx_hkl_checksum 67946 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn F1 F 0.49838(6) 0.39138(12) 0.76159(3) 0.02916(19) Uani 1 1 d . N1 N 0.32243(8) 0.53056(12) 0.72239(4) 0.01634(18) Uani 1 1 d . H1 H 0.3548(13) 0.494(2) 0.6948(8) 0.025(4) Uiso 1 1 d . N2 N 0.30192(7) 0.76405(12) 0.66497(4) 0.01687(18) Uani 1 1 d . N3 N 0.28540(7) 0.78032(12) 0.76788(4) 0.01744(19) Uani 1 1 d . C1 C 0.30230(8) 0.69761(13) 0.71907(5) 0.01429(19) Uani 1 1 d . C2 C 0.28773(9) 0.92883(15) 0.66104(5) 0.0214(2) Uani 1 1 d . H2 H 0.288881 0.980867 0.623961 0.026 Uiso 1 1 calc R C3 C 0.27143(10) 1.02693(15) 0.70872(6) 0.0240(2) Uani 1 1 d . H3 H 0.261862 1.144238 0.705394 0.029 Uiso 1 1 calc R C4 C 0.26985(9) 0.94449(15) 0.76159(5) 0.0213(2) Uani 1 1 d . H4 H 0.257080 1.007754 0.795039 0.026 Uiso 1 1 calc R C5 C 0.33012(9) 0.43848(14) 0.77528(5) 0.0160(2) Uani 1 1 d . C6 C 0.42130(9) 0.36367(15) 0.79393(5) 0.0188(2) Uani 1 1 d . C7 C 0.43637(9) 0.26399(16) 0.84298(5) 0.0217(2) Uani 1 1 d . H7 H 0.499696 0.213629 0.853898 0.026 Uiso 1 1 calc R C8 C 0.35602(10) 0.23967(15) 0.87587(5) 0.0212(2) Uani 1 1 d . H8 H 0.364101 0.173588 0.910351 0.025 Uiso 1 1 calc R C9 C 0.26365(9) 0.31236(15) 0.85819(5) 0.0194(2) Uani 1 1 d . H9 H 0.209345 0.295084 0.881182 0.023 Uiso 1 1 calc R C10 C 0.24812(9) 0.41002(14) 0.80768(5) 0.0173(2) Uani 1 1 d . C11 C 0.14557(9) 0.48081(16) 0.78898(5) 0.0208(2) Uani 1 1 d . H11 H 0.145904 0.602886 0.798200 0.025 Uiso 1 1 calc R C12 C 0.05145(10) 0.40043(19) 0.81155(6) 0.0275(3) Uani 1 1 d . H12A H 0.058682 0.279615 0.820115 0.033 Uiso 1 1 calc R H12B H 0.026046 0.461060 0.844622 0.033 Uiso 1 1 calc R C13 C -0.00642(10) 0.43945(19) 0.75159(6) 0.0287(3) Uani 1 1 d . H13A H -0.048663 0.345996 0.735168 0.034 Uiso 1 1 calc R H13B H -0.045076 0.544965 0.750779 0.034 Uiso 1 1 calc R C14 C 0.09515(10) 0.45464(19) 0.72565(6) 0.0268(3) Uani 1 1 d . H14A H 0.099959 0.552655 0.699808 0.032 Uiso 1 1 calc R H14B H 0.116402 0.351217 0.706727 0.032 Uiso 1 1 calc R F2 F 0.31336(6) 0.86578(9) 0.51660(4) 0.02590(17) Uani 1 1 d . N4 N 0.31226(7) 0.55263(12) 0.56206(4) 0.01601(18) Uani 1 1 d . H4A H 0.3080(14) 0.618(2) 0.5933(8) 0.030(4) Uiso 1 1 d . N5 N 0.42344(7) 0.39752(13) 0.62220(4) 0.01765(19) Uani 1 1 d . N6 N 0.40527(8) 0.35063(13) 0.51853(4) 0.01867(19) Uani 1 1 d . C15 C 0.38258(8) 0.42899(14) 0.56704(5) 0.01491(19) Uani 1 1 d . C16 C 0.49471(9) 0.28039(16) 0.62770(5) 0.0212(2) Uani 1 1 d . H16 H 0.526669 0.256839 0.665567 0.025 Uiso 1 1 calc R C17 C 0.52401(10) 0.19168(17) 0.58042(6) 0.0237(2) Uani 1 1 d . H17 H 0.574442 0.107933 0.584940 0.028 Uiso 1 1 calc R C18 C 0.47561(9) 0.23211(16) 0.52630(5) 0.0227(2) Uani 1 1 d . H18 H 0.493226 0.172719 0.493011 0.027 Uiso 1 1 calc R C19 C 0.25164(8) 0.58992(14) 0.50993(5) 0.0155(2) Uani 1 1 d . C20 C 0.25309(9) 0.75086(15) 0.48720(5) 0.0200(2) Uani 1 1 d . C21 C 0.19713(11) 0.79895(17) 0.43628(6) 0.0271(3) Uani 1 1 d . H21 H 0.200987 0.909588 0.421735 0.033 Uiso 1 1 calc R C22 C 0.13515(11) 0.68109(19) 0.40699(5) 0.0281(3) Uani 1 1 d . H22 H 0.097097 0.709801 0.371311 0.034 Uiso 1 1 calc R C23 C 0.12857(10) 0.52145(17) 0.42965(5) 0.0231(2) Uani 1 1 d . H23 H 0.084442 0.442798 0.409694 0.028 Uiso 1 1 calc R C24 C 0.18552(8) 0.47373(15) 0.48124(5) 0.0170(2) Uani 1 1 d . C25 C 0.17451(9) 0.30135(14) 0.50536(5) 0.0185(2) Uani 1 1 d . H25 H 0.231340 0.230192 0.494724 0.022 Uiso 1 1 calc R C26 C 0.16081(10) 0.27598(16) 0.57111(6) 0.0241(2) Uani 1 1 d . H26A H 0.223055 0.243434 0.595292 0.029 Uiso 1 1 calc R H26B H 0.126980 0.370216 0.588994 0.029 Uiso 1 1 calc R C27 C 0.09068(11) 0.12809(17) 0.55278(7) 0.0293(3) Uani 1 1 d . H27A H 0.124871 0.018326 0.553998 0.035 Uiso 1 1 calc R H27B H 0.029250 0.124021 0.573443 0.035 Uiso 1 1 calc R C28 C 0.07455(10) 0.20556(18) 0.49119(6) 0.0274(3) Uani 1 1 d . H28A H 0.014801 0.278673 0.485092 0.033 Uiso 1 1 calc R H28B H 0.075922 0.123453 0.459073 0.033 Uiso 1 1 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 F1 0.0201(3) 0.0432(5) 0.0248(4) 0.0058(3) 0.0049(3) 0.0054(3) N1 0.0222(4) 0.0148(4) 0.0126(4) -0.0007(3) 0.0045(3) 0.0035(3) N2 0.0204(4) 0.0146(4) 0.0153(4) -0.0006(3) 0.0000(3) 0.0029(3) N3 0.0178(4) 0.0177(4) 0.0168(4) -0.0054(3) 0.0016(3) -0.0004(3) C1 0.0135(4) 0.0145(5) 0.0146(4) -0.0022(4) 0.0005(3) 0.0004(4) C2 0.0260(6) 0.0163(5) 0.0213(5) 0.0011(4) -0.0009(4) 0.0032(4) C3 0.0288(6) 0.0145(5) 0.0282(6) -0.0040(4) -0.0003(5) 0.0039(4) C4 0.0216(5) 0.0188(5) 0.0233(5) -0.0084(4) 0.0011(4) 0.0011(4) C5 0.0215(5) 0.0139(5) 0.0126(4) -0.0012(4) 0.0017(4) 0.0011(4) C6 0.0195(5) 0.0209(5) 0.0159(5) -0.0001(4) 0.0018(4) 0.0005(4) C7 0.0237(5) 0.0225(5) 0.0181(5) 0.0021(4) -0.0018(4) 0.0033(4) C8 0.0305(6) 0.0185(5) 0.0144(5) 0.0011(4) 0.0010(4) -0.0003(4) C9 0.0265(5) 0.0170(5) 0.0153(5) -0.0015(4) 0.0051(4) -0.0011(4) C10 0.0223(5) 0.0149(5) 0.0151(5) -0.0026(4) 0.0034(4) 0.0009(4) C11 0.0202(5) 0.0212(5) 0.0215(5) -0.0025(4) 0.0049(4) 0.0002(4) C12 0.0235(6) 0.0341(7) 0.0258(6) -0.0035(5) 0.0074(5) -0.0040(5) C13 0.0208(5) 0.0323(7) 0.0327(6) -0.0027(5) 0.0011(5) -0.0007(5) C14 0.0224(6) 0.0348(7) 0.0230(6) 0.0002(5) 0.0019(5) 0.0035(5) F2 0.0312(4) 0.0168(3) 0.0303(4) 0.0000(3) 0.0059(3) -0.0031(3) N4 0.0197(4) 0.0147(4) 0.0133(4) -0.0024(3) -0.0002(3) 0.0037(3) N5 0.0197(4) 0.0184(4) 0.0144(4) -0.0020(3) -0.0008(3) 0.0038(4) N6 0.0199(4) 0.0203(5) 0.0159(4) -0.0032(4) 0.0017(3) 0.0039(4) C15 0.0151(4) 0.0144(4) 0.0151(5) -0.0012(4) 0.0006(4) 0.0000(4) C16 0.0218(5) 0.0228(5) 0.0183(5) -0.0010(4) -0.0020(4) 0.0057(4) C17 0.0233(5) 0.0242(6) 0.0233(6) -0.0025(5) 0.0008(4) 0.0097(5) C18 0.0236(5) 0.0239(6) 0.0206(5) -0.0054(4) 0.0025(4) 0.0070(5) C19 0.0180(5) 0.0161(5) 0.0129(4) 0.0007(4) 0.0031(4) 0.0034(4) C20 0.0244(5) 0.0167(5) 0.0197(5) 0.0015(4) 0.0056(4) 0.0012(4) C21 0.0358(7) 0.0239(6) 0.0223(6) 0.0092(5) 0.0063(5) 0.0081(5) C22 0.0347(7) 0.0330(7) 0.0161(5) 0.0051(5) -0.0008(5) 0.0116(6) C23 0.0247(6) 0.0278(6) 0.0161(5) -0.0026(4) -0.0021(4) 0.0062(5) C24 0.0179(5) 0.0189(5) 0.0143(4) -0.0019(4) 0.0016(4) 0.0032(4) C25 0.0182(5) 0.0171(5) 0.0200(5) -0.0024(4) 0.0004(4) -0.0001(4) C26 0.0298(6) 0.0203(5) 0.0222(5) 0.0031(4) 0.0031(5) -0.0032(5) C27 0.0261(6) 0.0227(6) 0.0400(7) 0.0020(5) 0.0073(5) -0.0042(5) C28 0.0214(5) 0.0275(6) 0.0326(7) -0.0055(5) -0.0001(5) -0.0051(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 N1 C5 123.71(9) C2 N2 C1 116.03(10) C4 N3 C1 115.63(10) N2 C1 N1 114.81(9) N3 C1 N1 119.07(10) N3 C1 N2 126.11(10) N2 C2 C3 122.71(12) C2 C3 C4 116.22(11) N3 C4 C3 123.23(11) C6 C5 N1 118.46(10) C6 C5 C10 118.39(10) C10 C5 N1 123.01(10) F1 C6 C5 117.13(10) F1 C6 C7 119.16(11) C7 C6 C5 123.71(11) C6 C7 C8 117.86(11) C7 C8 C9 119.79(11) C8 C9 C10 122.12(11) C5 C10 C11 121.68(10) C9 C10 C5 118.09(11) C9 C10 C11 120.22(10) C10 C11 C12 119.76(11) C10 C11 C14 120.95(10) C12 C11 C14 87.99(10) C13 C12 C11 88.31(10) C14 C13 C12 88.68(10) C13 C14 C11 88.10(10) C15 N4 C19 124.03(9) C16 N5 C15 116.01(10) C18 N6 C15 115.84(10) N5 C15 N4 115.21(10) N6 C15 N4 118.78(10) N6 C15 N5 126.02(10) N5 C16 C17 122.71(11) C18 C17 C16 116.17(11) N6 C18 C17 123.22(11) C20 C19 N4 119.12(10) C20 C19 C24 117.97(10) C24 C19 N4 122.83(10) F2 C20 C19 118.03(10) F2 C20 C21 118.59(11) C21 C20 C19 123.37(12) C20 C21 C22 118.07(12) C23 C22 C21 120.16(11) C22 C23 C24 121.39(12) C19 C24 C25 121.12(10) C23 C24 C19 118.91(11) C23 C24 C25 119.97(11) C24 C25 C26 120.34(10) C24 C25 C28 119.49(10) C28 C25 C26 87.55(9) C27 C26 C25 87.81(10) C28 C27 C26 88.18(10) C27 C28 C25 88.07(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance F1 C6 1.3485(14) N1 C1 1.3650(14) N1 C5 1.4167(14) N2 C1 1.3520(14) N2 C2 1.3347(15) N3 C1 1.3409(14) N3 C4 1.3364(16) C2 C3 1.3829(17) C3 C4 1.3847(18) C5 C6 1.3891(16) C5 C10 1.4045(16) C6 C7 1.3796(16) C7 C8 1.3881(18) C8 C9 1.3908(17) C9 C10 1.3981(16) C10 C11 1.5083(17) C11 C12 1.5491(18) C11 C14 1.5571(18) C12 C13 1.545(2) C13 C14 1.5425(19) F2 C20 1.3589(14) N4 C15 1.3631(14) N4 C19 1.4111(14) N5 C15 1.3538(14) N5 C16 1.3350(15) N6 C15 1.3400(14) N6 C18 1.3365(15) C16 C17 1.3868(17) C17 C18 1.3830(17) C19 C20 1.3913(16) C19 C24 1.4031(16) C20 C21 1.3806(17) C21 C22 1.386(2) C22 C23 1.3862(19) C23 C24 1.3982(16) C24 C25 1.5000(16) C25 C26 1.5531(17) C25 C28 1.5491(17) C26 C27 1.5438(19) C27 C28 1.541(2) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1 H1 N5 0.853(18) 2.128(18) 2.9796(14) 175.1(16) N4 H4A N2 0.896(19) 2.027(19) 2.9227(13) 178.5(18)